5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase ID: 710653
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H24N4O/c1-3-7-19-18-20-9-15(10-21-18)11-22-12-17(13-22)23-16-6-4-5-14(2)8-16/h4-6,8-10,17H,3,7,11-13H2,1-2H3,(H,19,20,21)
• InChIKey: KSBWVCMKZRVCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• Synonyms: 5-{[3-(3-methylphenoxy)-1-azetidinyl]methyl}-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5599418
• LogD (pH = 7.4): 3.0557632
• Log P: 3.06774
• Molar Refractivity: 93.972 cm^3
• Polarizability: 35.401447 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -2.72
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7